13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one

C16H8ClN5OS — CID 16659963

IUPAC13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
SMILESO=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClN5OS/c17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h1-7H,(H,19,20)
InChIKeyLDYVCAGANDILRN-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.53
Rot. Bonds1

About 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one

13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one (PubChem CID 16659963) has the molecular formula C16H8ClN5OS and a molecular weight of 353.79 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
PubChem CID16659963
Molecular FormulaC16H8ClN5OS
Molecular Weight353.79 g/mol
Exact Mass353.01
IUPAC Name13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
SMILESO=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClN5OS/c17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h1-7H,(H,19,20)
InChIKeyLDYVCAGANDILRN-UHFFFAOYSA-N
XLogP3.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The IUPAC name of 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one (CID 16659963) is 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The canonical SMILES for 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one is O=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1.
What is the InChIKey of 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The InChIKey is LDYVCAGANDILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN5OS/c17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h1-7H,(H,19,20).
What are the key properties of 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one has a molecular weight of 353.79 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one is sourced from PubChem (CID 16659963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).